REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tes_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 V N 1.992 121.902 119.914 -0.006 0.000 2.655 2 V HA 0.495 4.615 4.120 -0.001 0.000 0.301 2 V C -0.981 175.100 176.094 -0.021 0.000 1.082 2 V CA -0.579 61.731 62.300 0.016 0.000 0.899 2 V CB 2.027 33.863 31.823 0.022 0.000 1.014 2 V HN 0.714 nan 8.190 nan 0.000 0.429 3 L N 3.658 124.852 121.223 -0.048 0.000 2.395 3 L HA 0.570 4.910 4.340 -0.001 0.000 0.269 3 L C 0.980 177.797 176.870 -0.087 0.000 1.133 3 L CA 0.707 55.397 54.840 -0.251 0.000 0.812 3 L CB 1.679 43.195 42.059 -0.906 0.000 1.125 3 L HN 0.909 nan 8.230 nan 0.000 0.452 4 S N 0.432 116.071 115.700 -0.101 0.000 2.624 4 S HA 0.164 4.634 4.470 -0.001 0.000 0.263 4 S C 0.946 175.610 174.600 0.108 0.000 1.287 4 S CA -0.197 58.013 58.200 0.016 0.000 0.990 4 S CB 0.862 64.055 63.200 -0.012 0.000 0.950 4 S HN 0.636 nan 8.310 nan 0.000 0.561 5 E N 1.304 121.601 120.200 0.163 0.000 2.153 5 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 5 E C 1.930 178.619 176.600 0.148 0.000 0.988 5 E CA 1.698 58.231 56.400 0.222 0.000 0.811 5 E CB -1.102 28.683 29.700 0.143 0.000 0.746 5 E HN 0.842 nan 8.360 nan 0.000 0.466 6 G N 0.187 109.026 108.800 0.064 0.000 2.408 6 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 6 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 6 G C 1.390 176.295 174.900 0.008 0.000 1.150 6 G CA 0.776 45.895 45.100 0.032 0.000 0.776 6 G HN 0.354 nan 8.290 nan 0.000 0.542 7 E N -0.331 119.837 120.200 -0.053 0.000 2.047 7 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 7 E C 2.207 178.734 176.600 -0.122 0.000 0.987 7 E CA 0.753 57.066 56.400 -0.144 0.000 0.799 7 E CB -0.222 29.312 29.700 -0.277 0.000 0.752 7 E HN 0.690 nan 8.360 nan 0.000 0.449 8 W N 1.736 123.046 121.300 0.018 0.000 2.342 8 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 8 W C 2.461 179.004 176.519 0.040 0.000 1.213 8 W CA 0.770 58.129 57.345 0.024 0.000 1.251 8 W CB -0.048 29.423 29.460 0.019 0.000 1.136 8 W HN 0.137 nan 8.180 nan 0.000 0.526 9 Q N 0.119 120.058 119.800 0.232 0.000 2.084 9 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 9 Q C 2.199 178.294 176.000 0.157 0.000 0.978 9 Q CA 1.498 57.400 55.803 0.165 0.000 0.844 9 Q CB -0.697 28.097 28.738 0.094 0.000 0.898 9 Q HN 0.412 nan 8.270 nan 0.000 0.426 10 L N -0.063 121.227 121.223 0.111 0.000 2.131 10 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 10 L C 2.321 179.305 176.870 0.191 0.000 1.092 10 L CA 0.699 55.612 54.840 0.123 0.000 0.759 10 L CB -0.357 41.732 42.059 0.049 0.000 0.903 10 L HN 0.089 nan 8.230 nan 0.000 0.435 11 V N -0.156 119.863 119.914 0.175 0.000 2.323 11 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 11 V C 2.167 178.422 176.094 0.267 0.000 1.041 11 V CA 1.401 63.827 62.300 0.211 0.000 1.025 11 V CB -0.175 31.749 31.823 0.169 0.000 0.656 11 V HN 0.342 nan 8.190 nan 0.000 0.451 12 L N -0.689 120.697 121.223 0.271 0.000 2.478 12 L HA -0.060 4.279 4.340 -0.001 0.000 0.223 12 L C 2.392 179.412 176.870 0.249 0.000 1.140 12 L CA 0.873 55.869 54.840 0.260 0.000 0.842 12 L CB -0.615 41.571 42.059 0.212 0.000 0.953 12 L HN 0.445 nan 8.230 nan 0.000 0.452 13 H N 0.155 119.303 119.070 0.130 0.000 2.333 13 H HA -0.100 4.455 4.556 -0.001 0.000 0.302 13 H C 1.993 177.351 175.328 0.049 0.000 1.075 13 H CA 1.831 57.928 56.048 0.080 0.000 1.348 13 H CB 0.082 29.886 29.762 0.069 0.000 1.393 13 H HN 0.048 nan 8.280 nan 0.000 0.509 14 V N -0.340 119.611 119.914 0.061 0.000 2.358 14 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 14 V C 2.472 178.451 176.094 -0.192 0.000 1.047 14 V CA 1.638 63.862 62.300 -0.127 0.000 1.035 14 V CB -1.067 30.789 31.823 0.054 0.000 0.658 14 V HN 0.561 nan 8.190 nan 0.000 0.452 15 W N 1.223 122.430 121.300 -0.154 0.000 2.342 15 W HA -0.248 4.412 4.660 -0.001 0.000 0.297 15 W C 2.528 178.924 176.519 -0.204 0.000 1.213 15 W CA 2.041 59.281 57.345 -0.174 0.000 1.251 15 W CB -0.107 29.309 29.460 -0.074 0.000 1.136 15 W HN 0.357 nan 8.180 nan 0.000 0.526 16 A N 0.639 123.403 122.820 -0.092 0.000 1.978 16 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 16 A C 1.952 179.364 177.584 -0.288 0.000 1.170 16 A CA 1.729 53.674 52.037 -0.152 0.000 0.636 16 A CB -0.524 18.433 19.000 -0.073 0.000 0.810 16 A HN 0.112 nan 8.150 nan 0.000 0.448 17 K N -0.360 119.795 120.400 -0.408 0.000 2.044 17 K HA 0.020 4.339 4.320 -0.001 0.000 0.204 17 K C 1.962 178.259 176.600 -0.506 0.000 1.049 17 K CA 1.181 57.215 56.287 -0.422 0.000 0.945 17 K CB -1.236 30.905 32.500 -0.599 0.000 0.724 17 K HN 0.318 nan 8.250 nan 0.000 0.440 18 V N 1.704 121.104 119.914 -0.857 0.000 2.324 18 V HA -0.139 3.981 4.120 -0.001 0.000 0.250 18 V C 1.681 177.251 176.094 -0.874 0.000 1.060 18 V CA 1.202 62.732 62.300 -1.283 0.000 1.042 18 V CB -0.247 30.607 31.823 -1.616 0.000 0.650 18 V HN -0.113 nan 8.190 nan 0.000 0.450 19 E N -0.180 119.605 120.200 -0.691 0.000 2.333 19 E HA -0.117 4.232 4.350 -0.001 0.000 0.198 19 E C 2.253 178.724 176.600 -0.216 0.000 1.007 19 E CA -0.057 56.106 56.400 -0.396 0.000 0.845 19 E CB -0.068 29.469 29.700 -0.271 0.000 0.766 19 E HN 0.507 nan 8.360 nan 0.000 0.507 20 A N 1.389 124.098 122.820 -0.185 0.000 2.070 20 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 20 A C 1.096 178.660 177.584 -0.035 0.000 1.159 20 A CA 1.238 53.227 52.037 -0.080 0.000 0.656 20 A CB 0.185 19.159 19.000 -0.043 0.000 0.800 20 A HN 0.102 nan 8.150 nan 0.000 0.453 21 D N -0.288 120.108 120.400 -0.006 0.000 2.586 21 D HA 0.065 4.704 4.640 -0.001 0.000 0.254 21 D C 0.861 177.217 176.300 0.093 0.000 1.248 21 D CA -0.397 53.637 54.000 0.057 0.000 0.843 21 D CB 0.627 41.479 40.800 0.086 0.000 1.332 21 D HN -0.435 nan 8.370 nan 0.000 0.523 22 V N 2.432 122.335 119.914 -0.018 0.000 2.427 22 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 22 V C 2.836 178.933 176.094 0.004 0.000 1.051 22 V CA 0.636 62.907 62.300 -0.047 0.000 1.048 22 V CB -0.301 31.483 31.823 -0.065 0.000 0.666 22 V HN 0.145 nan 8.190 nan 0.000 0.456 23 A N 1.022 123.842 122.820 0.001 0.000 1.898 23 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 23 A C 2.229 179.800 177.584 -0.022 0.000 1.181 23 A CA 1.506 53.538 52.037 -0.009 0.000 0.620 23 A CB -0.915 18.079 19.000 -0.011 0.000 0.819 23 A HN 0.368 nan 8.150 nan 0.000 0.442 24 G N -1.392 107.390 108.800 -0.029 0.000 2.408 24 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 24 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 24 G C 1.364 176.183 174.900 -0.135 0.000 1.150 24 G CA 1.181 46.224 45.100 -0.094 0.000 0.776 24 G HN 0.678 nan 8.290 nan 0.000 0.542 25 H N 1.559 120.568 119.070 -0.102 0.000 2.423 25 H HA -0.062 4.493 4.556 -0.001 0.000 0.297 25 H C 1.941 177.213 175.328 -0.094 0.000 1.075 25 H CA 0.207 56.190 56.048 -0.109 0.000 1.342 25 H CB 0.489 30.155 29.762 -0.160 0.000 1.395 25 H HN 0.236 nan 8.280 nan 0.000 0.530 26 G N 0.232 109.047 108.800 0.025 0.000 2.433 26 G HA2 -0.325 nan 3.960 nan 0.000 0.216 26 G HA3 -0.325 nan 3.960 nan 0.000 0.216 26 G C 1.503 176.361 174.900 -0.071 0.000 1.186 26 G CA 0.794 45.881 45.100 -0.021 0.000 0.779 26 G HN 0.067 8.241 8.290 0.025 0.131 0.543 27 Q N -0.305 119.448 119.800 -0.079 0.000 2.096 27 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 27 Q C 1.955 177.885 176.000 -0.116 0.000 0.982 27 Q CA 1.858 57.597 55.803 -0.106 0.000 0.850 27 Q CB -0.229 28.454 28.738 -0.092 0.000 0.901 27 Q HN 0.190 nan 8.270 nan 0.000 0.422 28 D N -0.123 120.213 120.400 -0.106 0.000 2.144 28 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 28 D C 1.679 177.930 176.300 -0.082 0.000 0.984 28 D CA 0.976 54.918 54.000 -0.096 0.000 0.834 28 D CB -0.036 40.698 40.800 -0.110 0.000 0.955 28 D HN 0.292 nan 8.370 nan 0.000 0.465 29 I N 0.165 120.692 120.570 -0.072 0.000 2.233 29 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 29 I C 2.289 178.295 176.117 -0.185 0.000 1.093 29 I CA 0.597 61.857 61.300 -0.067 0.000 1.380 29 I CB -0.043 37.950 38.000 -0.012 0.000 1.067 29 I HN -0.004 nan 8.210 nan 0.000 0.413 30 L N 0.242 121.299 121.223 -0.277 0.000 2.093 30 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 30 L C 2.515 178.959 176.870 -0.709 0.000 1.085 30 L CA 1.488 55.966 54.840 -0.604 0.000 0.755 30 L CB -0.482 41.249 42.059 -0.547 0.000 0.904 30 L HN 0.269 nan 8.230 nan 0.000 0.435 31 I N -0.343 120.027 120.570 -0.334 0.000 2.202 31 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 31 I C 2.593 178.618 176.117 -0.153 0.000 1.091 31 I CA 0.319 61.514 61.300 -0.174 0.000 1.368 31 I CB -0.294 37.646 38.000 -0.100 0.000 1.058 31 I HN -0.294 nan 8.210 nan 0.000 0.410 32 R N 1.237 121.643 120.500 -0.156 0.000 2.091 32 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 32 R C 2.421 178.643 176.300 -0.131 0.000 1.136 32 R CA 1.063 57.078 56.100 -0.142 0.000 0.959 32 R CB -0.890 29.343 30.300 -0.113 0.000 0.856 32 R HN 0.367 nan 8.270 nan 0.000 0.437 33 L N -0.150 120.969 121.223 -0.175 0.000 2.027 33 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 33 L C 1.926 178.806 176.870 0.016 0.000 1.074 33 L CA 1.668 56.450 54.840 -0.097 0.000 0.745 33 L CB -0.609 41.317 42.059 -0.222 0.000 0.898 33 L HN -0.164 nan 8.230 nan 0.000 0.433 34 F N 0.357 120.289 119.950 -0.030 0.000 2.171 34 F HA -0.116 4.410 4.527 -0.002 0.000 0.300 34 F C 2.466 178.221 175.800 -0.076 0.000 1.090 34 F CA 1.163 59.135 58.000 -0.046 0.000 1.293 34 F CB -1.027 37.925 39.000 -0.081 0.000 1.013 34 F HN 0.124 nan 8.300 nan 0.000 0.486 35 K N -0.361 120.088 120.400 0.082 0.000 2.062 35 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 35 K C 1.935 178.466 176.600 -0.115 0.000 1.051 35 K CA 1.406 57.680 56.287 -0.022 0.000 0.941 35 K CB -0.217 32.249 32.500 -0.058 0.000 0.719 35 K HN 0.076 nan 8.250 nan 0.000 0.440 36 S N -0.155 115.432 115.700 -0.188 0.000 2.387 36 S HA -0.055 4.414 4.470 -0.001 0.000 0.226 36 S C 0.025 174.213 174.600 -0.687 0.000 1.026 36 S CA 1.177 59.117 58.200 -0.433 0.000 0.972 36 S CB 0.336 63.236 63.200 -0.499 0.000 0.814 36 S HN 0.199 nan 8.310 nan 0.000 0.477 37 H N 0.196 119.143 119.070 -0.204 0.000 2.569 37 H HA 0.208 4.763 4.556 -0.001 0.000 0.247 37 H C -2.151 173.114 175.328 -0.105 0.000 1.346 37 H CA -1.581 54.297 56.048 -0.284 0.000 1.502 37 H CB 0.848 30.229 29.762 -0.635 0.000 1.512 37 H HN 0.005 nan 8.280 nan 0.000 0.502 38 P HA -0.193 nan 4.420 nan 0.000 0.221 38 P C 1.614 178.942 177.300 0.046 0.000 1.145 38 P CA 1.067 64.187 63.100 0.033 0.000 0.795 38 P CB 0.382 32.079 31.700 -0.005 0.000 0.775 39 E N 0.183 120.414 120.200 0.052 0.000 2.265 39 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 39 E C 1.400 178.042 176.600 0.071 0.000 0.996 39 E CA 1.876 58.329 56.400 0.089 0.000 0.832 39 E CB -1.561 28.233 29.700 0.156 0.000 0.756 39 E HN 0.332 nan 8.360 nan 0.000 0.491 40 T N -0.217 114.336 114.554 -0.003 0.000 2.904 40 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 40 T C 1.968 176.854 174.700 0.309 0.000 1.059 40 T CA 0.863 62.993 62.100 0.049 0.000 1.137 40 T CB -0.374 68.568 68.868 0.122 0.000 0.879 40 T HN 0.132 nan 8.240 nan 0.000 0.467 41 L N 1.562 122.863 121.223 0.130 0.000 2.191 41 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 41 L C 2.319 179.225 176.870 0.060 0.000 1.103 41 L CA 1.624 56.356 54.840 -0.179 0.000 0.769 41 L CB -0.860 40.944 42.059 -0.425 0.000 0.908 41 L HN 0.291 nan 8.230 nan 0.000 0.438 42 E N -0.772 119.482 120.200 0.091 0.000 2.204 42 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 42 E C 1.699 178.354 176.600 0.091 0.000 0.990 42 E CA 0.666 57.118 56.400 0.087 0.000 0.821 42 E CB 0.024 29.782 29.700 0.097 0.000 0.750 42 E HN 0.333 nan 8.360 nan 0.000 0.477 43 K N 0.027 120.497 120.400 0.117 0.000 2.515 43 K HA -0.039 4.280 4.320 -0.001 0.000 0.196 43 K C -0.277 176.141 176.600 -0.303 0.000 1.038 43 K CA 0.543 56.787 56.287 -0.072 0.000 0.967 43 K CB 0.038 32.476 32.500 -0.103 0.000 0.780 43 K HN 0.082 nan 8.250 nan 0.000 0.483 44 F N 0.857 120.785 119.950 -0.038 0.000 2.325 44 F HA 0.141 4.667 4.527 -0.001 0.000 0.369 44 F C 1.007 176.697 175.800 -0.183 0.000 1.095 44 F CA -0.862 57.054 58.000 -0.139 0.000 1.082 44 F CB 1.320 40.266 39.000 -0.090 0.000 1.289 44 F HN -0.181 nan 8.300 nan 0.000 0.462 45 D N 1.099 121.454 120.400 -0.076 0.000 2.218 45 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 45 D C 2.270 178.513 176.300 -0.095 0.000 0.976 45 D CA 1.226 55.187 54.000 -0.066 0.000 0.853 45 D CB 0.082 40.834 40.800 -0.079 0.000 0.939 45 D HN 0.440 nan 8.370 nan 0.000 0.481 46 R N -1.091 119.254 120.500 -0.258 0.000 2.090 46 R HA -0.030 4.309 4.340 -0.001 0.000 0.228 46 R C 1.025 177.111 176.300 -0.357 0.000 1.110 46 R CA 0.981 56.824 56.100 -0.427 0.000 0.973 46 R CB 0.068 29.856 30.300 -0.854 0.000 0.869 46 R HN 0.151 nan 8.270 nan 0.000 0.440 47 F N -0.800 119.202 119.950 0.088 0.000 2.724 47 F HA 0.315 4.841 4.527 -0.001 0.000 0.306 47 F C 1.559 177.214 175.800 -0.243 0.000 1.100 47 F CA -0.504 57.419 58.000 -0.129 0.000 1.255 47 F CB -0.102 38.722 39.000 -0.293 0.000 1.072 47 F HN -0.214 nan 8.300 nan 0.000 0.589 48 K N 0.760 121.198 120.400 0.062 0.000 2.108 48 K HA -0.303 4.017 4.320 -0.001 0.000 0.219 48 K C 2.178 178.769 176.600 -0.014 0.000 1.054 48 K CA 2.364 58.663 56.287 0.020 0.000 0.945 48 K CB -0.557 31.987 32.500 0.074 0.000 0.728 48 K HN 0.477 nan 8.250 nan 0.000 0.462 49 H N 0.325 119.398 119.070 0.004 0.000 2.518 49 H HA -0.068 4.487 4.556 -0.001 0.000 0.289 49 H C 0.334 175.665 175.328 0.005 0.000 1.051 49 H CA 0.452 56.503 56.048 0.005 0.000 1.280 49 H CB -0.901 28.867 29.762 0.010 0.000 1.380 49 H HN 0.118 nan 8.280 nan 0.000 0.566 50 L N 2.020 122.895 121.223 -0.580 0.000 2.534 50 L HA -0.002 4.338 4.340 -0.001 0.000 0.271 50 L C 1.327 178.111 176.870 -0.145 0.000 1.178 50 L CA 0.211 54.847 54.840 -0.340 0.000 0.907 50 L CB 0.633 42.488 42.059 -0.340 0.000 1.164 50 L HN 0.132 nan 8.230 nan 0.000 0.482 51 K N 0.912 121.271 120.400 -0.069 0.000 2.242 51 K HA 0.069 4.388 4.320 -0.001 0.000 0.200 51 K C 0.693 177.272 176.600 -0.036 0.000 1.050 51 K CA 0.646 56.910 56.287 -0.038 0.000 0.981 51 K CB 0.393 32.888 32.500 -0.008 0.000 0.795 51 K HN 0.820 nan 8.250 nan 0.000 0.477 52 T N -2.784 111.749 114.554 -0.036 0.000 2.864 52 T HA 0.209 4.558 4.350 -0.001 0.000 0.289 52 T C 0.751 175.432 174.700 -0.033 0.000 1.082 52 T CA -0.911 61.172 62.100 -0.029 0.000 1.009 52 T CB 2.089 70.945 68.868 -0.021 0.000 1.234 52 T HN 0.041 nan 8.240 nan 0.000 0.526 53 E N 0.038 120.222 120.200 -0.028 0.000 2.150 53 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 53 E C 2.170 178.751 176.600 -0.032 0.000 0.985 53 E CA 1.090 57.473 56.400 -0.029 0.000 0.814 53 E CB -0.453 29.229 29.700 -0.030 0.000 0.752 53 E HN 0.736 nan 8.360 nan 0.000 0.466 54 A N 0.992 123.796 122.820 -0.027 0.000 1.898 54 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 54 A C 1.914 179.484 177.584 -0.024 0.000 1.181 54 A CA 1.501 53.524 52.037 -0.024 0.000 0.620 54 A CB -0.413 18.576 19.000 -0.018 0.000 0.819 54 A HN 0.290 nan 8.150 nan 0.000 0.442 55 E N -0.741 119.444 120.200 -0.025 0.000 2.077 55 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 55 E C 2.087 178.661 176.600 -0.043 0.000 0.989 55 E CA 1.390 57.775 56.400 -0.024 0.000 0.800 55 E CB -0.228 29.455 29.700 -0.028 0.000 0.746 55 E HN 0.654 nan 8.360 nan 0.000 0.452 56 M N 0.385 119.950 119.600 -0.058 0.000 2.117 56 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 56 M C 2.112 178.369 176.300 -0.072 0.000 1.065 56 M CA 1.470 56.723 55.300 -0.077 0.000 1.114 56 M CB -0.128 32.443 32.600 -0.048 0.000 1.361 56 M HN -0.062 nan 8.290 nan 0.000 0.408 57 K N 0.125 120.493 120.400 -0.054 0.000 2.147 57 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 57 K C 1.773 178.349 176.600 -0.041 0.000 1.049 57 K CA 1.343 57.599 56.287 -0.052 0.000 0.936 57 K CB -0.165 32.309 32.500 -0.044 0.000 0.722 57 K HN 0.289 nan 8.250 nan 0.000 0.446 58 A N 1.037 123.840 122.820 -0.028 0.000 2.238 58 A HA 0.008 4.328 4.320 -0.001 0.000 0.208 58 A C 0.922 178.504 177.584 -0.002 0.000 1.177 58 A CA 0.025 52.054 52.037 -0.013 0.000 0.804 58 A CB 0.072 19.070 19.000 -0.003 0.000 0.823 58 A HN 0.136 nan 8.150 nan 0.000 0.482 59 S N -0.112 115.579 115.700 -0.015 0.000 2.455 59 S HA 0.213 4.683 4.470 -0.001 0.000 0.278 59 S C 0.880 175.485 174.600 0.009 0.000 1.216 59 S CA -0.238 57.968 58.200 0.010 0.000 1.055 59 S CB 0.787 63.977 63.200 -0.017 0.000 0.939 59 S HN 0.409 nan 8.310 nan 0.000 0.494 60 E N 3.715 123.940 120.200 0.042 0.000 2.152 60 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 60 E C 1.075 177.720 176.600 0.074 0.000 0.983 60 E CA 1.326 57.752 56.400 0.044 0.000 0.818 60 E CB -0.024 29.706 29.700 0.050 0.000 0.758 60 E HN 0.765 nan 8.360 nan 0.000 0.467 61 D N -0.177 120.300 120.400 0.129 0.000 2.097 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 61 D C 1.918 178.347 176.300 0.214 0.000 0.989 61 D CA 0.727 54.865 54.000 0.230 0.000 0.827 61 D CB -0.211 40.813 40.800 0.374 0.000 0.966 61 D HN 0.198 nan 8.370 nan 0.000 0.456 62 L N 0.494 121.693 121.223 -0.039 0.000 2.083 62 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 62 L C 2.163 178.948 176.870 -0.142 0.000 1.083 62 L CA 1.419 56.001 54.840 -0.431 0.000 0.752 62 L CB -0.086 41.580 42.059 -0.656 0.000 0.899 62 L HN -0.043 nan 8.230 nan 0.000 0.433 63 K N -0.139 120.223 120.400 -0.064 0.000 2.057 63 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 63 K C 2.061 178.674 176.600 0.021 0.000 1.050 63 K CA 1.217 57.485 56.287 -0.031 0.000 0.935 63 K CB 0.061 32.548 32.500 -0.022 0.000 0.715 63 K HN 0.273 nan 8.250 nan 0.000 0.439 64 K N -0.366 120.077 120.400 0.072 0.000 2.057 64 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 64 K C 2.193 178.872 176.600 0.131 0.000 1.049 64 K CA 1.611 57.958 56.287 0.100 0.000 0.931 64 K CB -0.496 32.084 32.500 0.132 0.000 0.714 64 K HN 0.331 nan 8.250 nan 0.000 0.440 65 H N 0.700 119.836 119.070 0.110 0.000 2.387 65 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 65 H C 2.063 177.448 175.328 0.094 0.000 1.090 65 H CA 1.830 57.970 56.048 0.152 0.000 1.332 65 H CB -0.527 29.394 29.762 0.265 0.000 1.386 65 H HN 0.305 nan 8.280 nan 0.000 0.516 66 G N -0.528 108.254 108.800 -0.030 0.000 2.432 66 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 66 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 66 G C 1.812 176.676 174.900 -0.060 0.000 1.135 66 G CA 1.057 46.111 45.100 -0.077 0.000 0.767 66 G HN 0.381 nan 8.290 nan 0.000 0.550 67 V N 0.825 120.721 119.914 -0.030 0.000 2.379 67 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 67 V C 3.127 179.212 176.094 -0.015 0.000 1.044 67 V CA 2.258 64.552 62.300 -0.009 0.000 1.036 67 V CB -0.856 30.973 31.823 0.010 0.000 0.664 67 V HN 0.372 nan 8.190 nan 0.000 0.453 68 T N 0.280 114.811 114.554 -0.040 0.000 2.635 68 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 68 T C 1.952 176.619 174.700 -0.055 0.000 1.040 68 T CA 1.900 63.978 62.100 -0.037 0.000 1.156 68 T CB -0.351 68.492 68.868 -0.041 0.000 0.863 68 T HN 0.265 nan 8.240 nan 0.000 0.430 69 V N 1.461 121.286 119.914 -0.149 0.000 2.255 69 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 69 V C 2.527 178.625 176.094 0.007 0.000 1.051 69 V CA 1.558 63.815 62.300 -0.072 0.000 1.018 69 V CB -0.655 31.111 31.823 -0.095 0.000 0.641 69 V HN 0.449 nan 8.190 nan 0.000 0.445 70 L N -0.458 120.788 121.223 0.039 0.000 2.201 70 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 70 L C 2.554 179.540 176.870 0.193 0.000 1.105 70 L CA 1.648 56.581 54.840 0.156 0.000 0.775 70 L CB -0.886 41.257 42.059 0.140 0.000 0.913 70 L HN 0.414 nan 8.230 nan 0.000 0.440 71 T N -0.017 114.598 114.554 0.102 0.000 2.777 71 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 71 T C 2.037 176.777 174.700 0.066 0.000 1.040 71 T CA 1.255 63.414 62.100 0.098 0.000 1.141 71 T CB -0.110 68.794 68.868 0.061 0.000 0.868 71 T HN 0.430 nan 8.240 nan 0.000 0.444 72 A N 1.233 124.075 122.820 0.036 0.000 1.902 72 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 72 A C 2.227 179.776 177.584 -0.059 0.000 1.181 72 A CA 1.199 53.241 52.037 0.009 0.000 0.623 72 A CB -0.752 18.263 19.000 0.025 0.000 0.818 72 A HN 0.400 nan 8.150 nan 0.000 0.443 73 L N 0.032 121.194 121.223 -0.100 0.000 2.093 73 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 73 L C 2.364 179.013 176.870 -0.368 0.000 1.085 73 L CA 2.160 56.829 54.840 -0.285 0.000 0.755 73 L CB -1.004 40.874 42.059 -0.300 0.000 0.904 73 L HN 0.289 nan 8.230 nan 0.000 0.435 74 G N -1.015 107.676 108.800 -0.181 0.000 2.422 74 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 74 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 74 G C 1.555 176.361 174.900 -0.156 0.000 1.146 74 G CA 0.675 45.653 45.100 -0.202 0.000 0.769 74 G HN 0.600 nan 8.290 nan 0.000 0.547 75 A N 0.129 122.910 122.820 -0.065 0.000 2.066 75 A HA 0.227 4.546 4.320 -0.001 0.000 0.218 75 A C 2.314 179.857 177.584 -0.068 0.000 1.157 75 A CA 0.766 52.778 52.037 -0.042 0.000 0.670 75 A CB -0.199 18.799 19.000 -0.004 0.000 0.804 75 A HN 0.394 nan 8.150 nan 0.000 0.453 76 I N -0.624 119.878 120.570 -0.112 0.000 2.277 76 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 76 I C 2.216 178.282 176.117 -0.085 0.000 1.094 76 I CA 0.748 62.006 61.300 -0.070 0.000 1.393 76 I CB -0.193 37.732 38.000 -0.126 0.000 1.078 76 I HN 0.264 nan 8.210 nan 0.000 0.417 77 L N 0.506 121.603 121.223 -0.210 0.000 2.079 77 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 77 L C 2.339 179.086 176.870 -0.205 0.000 1.081 77 L CA 1.497 56.234 54.840 -0.172 0.000 0.752 77 L CB -0.563 41.270 42.059 -0.376 0.000 0.896 77 L HN 0.180 nan 8.230 nan 0.000 0.433 78 K N -0.316 119.973 120.400 -0.185 0.000 2.283 78 K HA -0.113 4.207 4.320 -0.001 0.000 0.202 78 K C 1.851 178.330 176.600 -0.201 0.000 1.048 78 K CA 0.586 56.784 56.287 -0.149 0.000 0.948 78 K CB 0.106 32.562 32.500 -0.073 0.000 0.742 78 K HN 0.046 nan 8.250 nan 0.000 0.458 79 K N 0.921 121.207 120.400 -0.189 0.000 2.439 79 K HA -0.029 4.290 4.320 -0.001 0.000 0.197 79 K C 0.126 176.517 176.600 -0.349 0.000 1.041 79 K CA 0.596 56.780 56.287 -0.172 0.000 0.970 79 K CB -0.024 32.444 32.500 -0.054 0.000 0.773 79 K HN 0.083 nan 8.250 nan 0.000 0.479 80 K N -0.645 119.276 120.400 -0.799 0.000 3.071 80 K HA -0.256 4.064 4.320 -0.001 0.000 0.265 80 K C 0.694 176.627 176.600 -1.112 0.000 1.060 80 K CA 0.319 55.510 56.287 -1.827 0.000 0.767 80 K CB -1.762 29.867 32.500 -1.452 0.000 1.241 80 K HN 0.468 nan 8.250 nan 0.000 0.486 81 G N -0.616 107.832 108.800 -0.587 0.000 2.339 81 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.209 81 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.209 81 G C -0.142 174.222 174.900 -0.894 0.000 1.015 81 G CA 0.083 44.897 45.100 -0.477 0.000 0.635 81 G HN 0.496 nan 8.290 nan 0.000 0.499 82 H N 1.742 120.555 119.070 -0.428 0.000 2.799 82 H HA 0.447 5.003 4.556 -0.000 0.000 0.225 82 H C 1.421 176.614 175.328 -0.225 0.000 1.904 82 H CA 0.526 56.391 56.048 -0.305 0.000 1.344 82 H CB -0.502 29.144 29.762 -0.193 0.000 1.744 82 H HN 0.773 nan 8.280 nan 0.000 0.542 83 H N -0.672 118.410 119.070 0.019 0.000 2.893 83 H HA 0.091 4.646 4.556 -0.001 0.000 0.270 83 H C 0.612 175.960 175.328 0.033 0.000 1.095 83 H CA -0.078 55.984 56.048 0.023 0.000 1.186 83 H CB 0.526 30.301 29.762 0.023 0.000 1.562 83 H HN 0.338 nan 8.280 nan 0.000 0.536 84 E N 2.616 122.942 120.200 0.210 0.000 2.136 84 E HA -0.287 4.062 4.350 -0.001 0.000 0.208 84 E C 2.349 179.022 176.600 0.121 0.000 1.035 84 E CA 2.011 58.512 56.400 0.168 0.000 0.838 84 E CB -0.448 29.302 29.700 0.084 0.000 0.748 84 E HN 0.593 nan 8.360 nan 0.000 0.459 85 A N 0.665 123.542 122.820 0.095 0.000 1.898 85 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 85 A C 2.024 179.653 177.584 0.074 0.000 1.181 85 A CA 1.550 53.630 52.037 0.070 0.000 0.620 85 A CB -0.425 18.606 19.000 0.052 0.000 0.819 85 A HN 0.173 nan 8.150 nan 0.000 0.442 86 E N -0.457 119.796 120.200 0.088 0.000 2.150 86 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 86 E C 1.713 178.356 176.600 0.072 0.000 0.985 86 E CA 0.659 57.104 56.400 0.075 0.000 0.814 86 E CB -0.265 29.480 29.700 0.075 0.000 0.752 86 E HN 0.456 nan 8.360 nan 0.000 0.466 87 L N 0.549 121.818 121.223 0.076 0.000 2.217 87 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 87 L C 1.754 178.650 176.870 0.044 0.000 1.107 87 L CA 1.430 56.294 54.840 0.039 0.000 0.783 87 L CB -0.120 41.938 42.059 -0.002 0.000 0.919 87 L HN -0.038 nan 8.230 nan 0.000 0.442 88 K N -0.127 120.307 120.400 0.056 0.000 1.987 88 K HA -0.169 4.150 4.320 -0.001 0.000 0.216 88 K C -0.445 176.192 176.600 0.061 0.000 1.051 88 K CA 2.156 58.476 56.287 0.055 0.000 0.942 88 K CB -1.355 31.175 32.500 0.050 0.000 0.722 88 K HN 0.276 nan 8.250 nan 0.000 0.444 89 P HA -0.197 nan 4.420 nan 0.000 0.218 89 P C 1.387 178.752 177.300 0.108 0.000 1.148 89 P CA 1.223 64.367 63.100 0.073 0.000 0.822 89 P CB 0.022 31.765 31.700 0.072 0.000 0.784 90 L N -0.491 120.798 121.223 0.110 0.000 2.027 90 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 90 L C 2.403 179.376 176.870 0.172 0.000 1.074 90 L CA 2.085 57.001 54.840 0.127 0.000 0.745 90 L CB -1.094 40.992 42.059 0.045 0.000 0.898 90 L HN -0.038 nan 8.230 nan 0.000 0.433 91 A N -0.690 122.206 122.820 0.126 0.000 1.902 91 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 91 A C 2.180 179.878 177.584 0.191 0.000 1.181 91 A CA 1.892 54.062 52.037 0.222 0.000 0.623 91 A CB -0.598 18.501 19.000 0.165 0.000 0.818 91 A HN 0.617 nan 8.150 nan 0.000 0.443 92 Q N 0.304 120.163 119.800 0.097 0.000 2.050 92 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 92 Q C 2.263 178.227 176.000 -0.060 0.000 0.980 92 Q CA 2.382 58.189 55.803 0.007 0.000 0.840 92 Q CB -0.211 28.528 28.738 0.002 0.000 0.898 92 Q HN 0.776 nan 8.270 nan 0.000 0.424 93 S N -0.843 114.856 115.700 -0.001 0.000 2.387 93 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 93 S C 1.480 175.861 174.600 -0.366 0.000 1.026 93 S CA 1.179 59.256 58.200 -0.203 0.000 0.972 93 S CB -0.473 62.659 63.200 -0.112 0.000 0.814 93 S HN 0.519 nan 8.310 nan 0.000 0.477 94 H N 1.509 120.533 119.070 -0.078 0.000 2.470 94 H HA 0.474 5.029 4.556 -0.001 0.000 0.289 94 H C 2.283 177.444 175.328 -0.279 0.000 1.033 94 H CA 0.847 56.917 56.048 0.037 0.000 1.331 94 H CB -0.395 29.537 29.762 0.283 0.000 1.414 94 H HN 0.592 nan 8.280 nan 0.000 0.545 95 A N -0.550 122.034 122.820 -0.393 0.000 1.984 95 A HA -0.005 4.315 4.320 -0.001 0.000 0.214 95 A C 2.032 179.070 177.584 -0.909 0.000 1.173 95 A CA 1.418 52.790 52.037 -1.108 0.000 0.673 95 A CB -0.119 18.239 19.000 -1.070 0.000 0.830 95 A HN 0.368 nan 8.150 nan 0.000 0.453 96 T N -1.126 113.123 114.554 -0.508 0.000 3.021 96 T HA 0.073 4.422 4.350 -0.001 0.000 0.245 96 T C 1.934 176.435 174.700 -0.331 0.000 1.028 96 T CA 1.250 63.130 62.100 -0.366 0.000 1.139 96 T CB 0.104 68.829 68.868 -0.238 0.000 0.884 96 T HN 0.467 nan 8.240 nan 0.000 0.457 97 K N 0.064 120.222 120.400 -0.403 0.000 2.141 97 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 97 K C 2.077 178.472 176.600 -0.342 0.000 1.045 97 K CA 0.681 56.730 56.287 -0.397 0.000 0.971 97 K CB 0.139 32.320 32.500 -0.531 0.000 0.795 97 K HN 0.279 nan 8.250 nan 0.000 0.459 98 H N 0.416 119.321 119.070 -0.274 0.000 2.520 98 H HA 0.186 4.742 4.556 -0.001 0.000 0.279 98 H C -0.155 175.021 175.328 -0.253 0.000 0.990 98 H CA 0.490 56.365 56.048 -0.288 0.000 1.288 98 H CB 0.290 29.810 29.762 -0.403 0.000 1.446 98 H HN -0.009 nan 8.280 nan 0.000 0.538 99 K N 0.739 120.985 120.400 -0.256 0.000 4.854 99 K HA -0.100 4.219 4.320 -0.001 0.000 0.338 99 K C -1.331 175.213 176.600 -0.093 0.000 1.013 99 K CA 0.168 56.259 56.287 -0.327 0.000 1.072 99 K CB -1.200 31.207 32.500 -0.155 0.000 1.642 99 K HN 0.178 nan 8.250 nan 0.000 0.426 100 I N 2.805 123.358 120.570 -0.029 0.000 2.382 100 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 100 I C -1.960 174.325 176.117 0.281 0.000 1.002 100 I CA -2.742 58.654 61.300 0.159 0.000 1.135 100 I CB 1.222 39.422 38.000 0.334 0.000 1.288 100 I HN 0.104 nan 8.210 nan 0.000 0.448 101 P HA 0.217 nan 4.420 nan 0.000 0.272 101 P C 1.234 178.571 177.300 0.061 0.000 1.223 101 P CA -0.356 62.746 63.100 0.005 0.000 0.784 101 P CB 1.435 32.935 31.700 -0.333 0.000 0.923 102 I N 1.625 122.237 120.570 0.069 0.000 2.454 102 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 102 I C 2.108 178.168 176.117 -0.095 0.000 1.156 102 I CA 1.858 63.144 61.300 -0.022 0.000 1.433 102 I CB -1.114 36.840 38.000 -0.076 0.000 1.082 102 I HN 0.474 nan 8.210 nan 0.000 0.432 103 K N 1.017 121.321 120.400 -0.159 0.000 2.147 103 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 103 K C 1.951 178.255 176.600 -0.492 0.000 1.049 103 K CA 1.626 57.725 56.287 -0.313 0.000 0.936 103 K CB -0.585 31.756 32.500 -0.266 0.000 0.722 103 K HN 0.119 nan 8.250 nan 0.000 0.446 104 Y N 1.117 121.189 120.300 -0.380 0.000 2.314 104 Y HA 0.046 4.595 4.550 -0.001 0.000 0.293 104 Y C 1.911 177.782 175.900 -0.048 0.000 1.129 104 Y CA 0.380 58.359 58.100 -0.201 0.000 1.201 104 Y CB -0.482 38.049 38.460 0.118 0.000 0.999 104 Y HN -0.007 nan 8.280 nan 0.000 0.541 105 L N -0.482 120.820 121.223 0.131 0.000 2.141 105 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 105 L C 2.173 179.088 176.870 0.075 0.000 1.094 105 L CA 1.256 56.177 54.840 0.133 0.000 0.763 105 L CB -0.482 41.620 42.059 0.070 0.000 0.908 105 L HN 0.185 nan 8.230 nan 0.000 0.437 106 E N -0.054 120.117 120.200 -0.048 0.000 2.077 106 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 106 E C 2.157 178.802 176.600 0.074 0.000 0.989 106 E CA 1.232 57.615 56.400 -0.028 0.000 0.800 106 E CB -0.095 29.533 29.700 -0.120 0.000 0.746 106 E HN 0.314 nan 8.360 nan 0.000 0.452 107 F N 0.684 120.611 119.950 -0.039 0.000 2.126 107 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 107 F C 2.294 178.083 175.800 -0.017 0.000 1.096 107 F CA 0.639 58.531 58.000 -0.181 0.000 1.255 107 F CB -0.725 37.965 39.000 -0.517 0.000 0.997 107 F HN 0.040 nan 8.300 nan 0.000 0.479 108 I N -0.983 119.720 120.570 0.222 0.000 2.546 108 I HA -0.223 3.947 4.170 -0.001 0.000 0.255 108 I C 2.169 178.374 176.117 0.147 0.000 1.163 108 I CA 0.733 62.133 61.300 0.167 0.000 1.457 108 I CB -0.198 37.901 38.000 0.165 0.000 1.092 108 I HN -0.005 nan 8.210 nan 0.000 0.434 109 S N 0.486 116.278 115.700 0.152 0.000 2.368 109 S HA -0.257 4.213 4.470 -0.001 0.000 0.225 109 S C 1.858 176.549 174.600 0.153 0.000 1.030 109 S CA 1.684 59.967 58.200 0.138 0.000 0.999 109 S CB -0.309 62.970 63.200 0.131 0.000 0.844 109 S HN 0.564 nan 8.310 nan 0.000 0.459 110 E N 1.387 121.690 120.200 0.171 0.000 2.085 110 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 110 E C 2.132 178.843 176.600 0.186 0.000 0.994 110 E CA 1.151 57.661 56.400 0.184 0.000 0.801 110 E CB -0.266 29.565 29.700 0.219 0.000 0.743 110 E HN 0.465 nan 8.360 nan 0.000 0.453 111 A N 1.081 123.999 122.820 0.163 0.000 1.902 111 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 111 A C 2.188 179.862 177.584 0.149 0.000 1.181 111 A CA 1.299 53.414 52.037 0.130 0.000 0.623 111 A CB -0.571 18.470 19.000 0.068 0.000 0.818 111 A HN 0.344 nan 8.150 nan 0.000 0.443 112 I N -0.509 120.143 120.570 0.136 0.000 2.252 112 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 112 I C 2.243 178.437 176.117 0.128 0.000 1.102 112 I CA 1.215 62.594 61.300 0.133 0.000 1.385 112 I CB -0.227 37.855 38.000 0.138 0.000 1.064 112 I HN 0.293 nan 8.210 nan 0.000 0.414 113 I N -0.085 120.591 120.570 0.178 0.000 2.394 113 I HA -0.322 3.848 4.170 -0.001 0.000 0.251 113 I C 2.590 178.824 176.117 0.196 0.000 1.136 113 I CA 1.349 62.791 61.300 0.236 0.000 1.425 113 I CB -0.418 37.752 38.000 0.283 0.000 1.079 113 I HN 0.304 nan 8.210 nan 0.000 0.425 114 H N 0.343 119.477 119.070 0.107 0.000 2.357 114 H HA -0.118 4.438 4.556 -0.001 0.000 0.301 114 H C 2.105 177.481 175.328 0.079 0.000 1.082 114 H CA 1.850 57.953 56.048 0.092 0.000 1.342 114 H CB 0.045 29.841 29.762 0.058 0.000 1.389 114 H HN 0.038 nan 8.280 nan 0.000 0.511 115 V N 0.578 120.550 119.914 0.097 0.000 2.453 115 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 115 V C 2.521 178.574 176.094 -0.068 0.000 1.048 115 V CA 1.487 63.799 62.300 0.021 0.000 1.049 115 V CB -0.442 31.426 31.823 0.076 0.000 0.672 115 V HN 0.415 nan 8.190 nan 0.000 0.457 116 L N -0.503 120.643 121.223 -0.129 0.000 2.141 116 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 116 L C 2.550 179.225 176.870 -0.324 0.000 1.094 116 L CA 1.832 56.486 54.840 -0.310 0.000 0.763 116 L CB -0.808 40.682 42.059 -0.949 0.000 0.908 116 L HN 0.437 nan 8.230 nan 0.000 0.437 117 H N 0.033 118.929 119.070 -0.291 0.000 2.353 117 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 117 H C 2.378 177.645 175.328 -0.103 0.000 1.090 117 H CA 1.926 57.963 56.048 -0.018 0.000 1.327 117 H CB 0.187 29.996 29.762 0.079 0.000 1.383 117 H HN 0.156 nan 8.280 nan 0.000 0.508 118 S N 0.018 115.620 115.700 -0.164 0.000 2.355 118 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 118 S C 2.072 176.521 174.600 -0.253 0.000 1.031 118 S CA 1.238 59.302 58.200 -0.227 0.000 0.993 118 S CB -0.059 63.017 63.200 -0.207 0.000 0.859 118 S HN 0.441 nan 8.310 nan 0.000 0.453 119 R N 0.147 120.465 120.500 -0.303 0.000 2.127 119 R HA 0.098 4.437 4.340 -0.001 0.000 0.217 119 R C 0.241 176.144 176.300 -0.662 0.000 1.074 119 R CA 0.792 56.591 56.100 -0.502 0.000 0.991 119 R CB 0.057 29.970 30.300 -0.645 0.000 0.895 119 R HN 0.427 nan 8.270 nan 0.000 0.450 120 H N -0.171 118.830 119.070 -0.114 0.000 2.386 120 H HA 0.193 4.748 4.556 -0.001 0.000 0.232 120 H C -1.961 173.356 175.328 -0.020 0.000 1.416 120 H CA -1.873 54.133 56.048 -0.070 0.000 1.285 120 H CB 1.096 30.808 29.762 -0.084 0.000 1.625 120 H HN 0.088 nan 8.280 nan 0.000 0.521 121 P HA -0.069 nan 4.420 nan 0.000 0.221 121 P C 1.759 179.096 177.300 0.063 0.000 1.150 121 P CA 0.923 64.006 63.100 -0.028 0.000 0.800 121 P CB 0.169 31.791 31.700 -0.130 0.000 0.787 122 G N -0.037 108.808 108.800 0.074 0.000 2.430 122 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 122 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 122 G C 1.376 176.359 174.900 0.139 0.000 1.146 122 G CA 0.284 45.437 45.100 0.088 0.000 0.793 122 G HN 0.232 nan 8.290 nan 0.000 0.537 123 N N -0.515 118.297 118.700 0.185 0.000 2.235 123 N HA 0.153 4.893 4.740 -0.001 0.000 0.209 123 N C -0.690 175.022 175.510 0.337 0.000 1.122 123 N CA -0.191 52.999 53.050 0.234 0.000 0.845 123 N CB 0.584 39.154 38.487 0.139 0.000 1.004 123 N HN 0.232 nan 8.380 nan 0.000 0.499 124 F N 0.695 120.701 119.950 0.094 0.000 2.688 124 F HA 0.431 4.957 4.527 -0.001 0.000 0.376 124 F C 1.034 176.899 175.800 0.107 0.000 1.428 124 F CA -0.967 57.097 58.000 0.106 0.000 1.156 124 F CB 0.047 39.126 39.000 0.131 0.000 1.141 124 F HN -0.172 nan 8.300 nan 0.000 0.521 125 G N 0.462 109.302 108.800 0.067 0.000 2.583 125 G HA2 0.296 4.256 3.960 -0.001 0.000 0.275 125 G HA3 0.296 4.256 3.960 -0.001 0.000 0.275 125 G C 1.160 175.996 174.900 -0.107 0.000 1.342 125 G CA 0.091 45.198 45.100 0.011 0.000 1.030 125 G HN 0.476 nan 8.290 nan 0.000 0.520 126 A N -0.753 122.026 122.820 -0.069 0.000 1.877 126 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 126 A C 2.049 179.549 177.584 -0.140 0.000 1.186 126 A CA 2.283 54.259 52.037 -0.101 0.000 0.620 126 A CB -0.534 18.435 19.000 -0.051 0.000 0.822 126 A HN 0.521 nan 8.150 nan 0.000 0.443 127 D N -0.019 120.320 120.400 -0.102 0.000 2.117 127 D HA -0.029 4.610 4.640 -0.001 0.000 0.197 127 D C 2.182 178.398 176.300 -0.139 0.000 0.987 127 D CA 1.523 55.463 54.000 -0.100 0.000 0.829 127 D CB -0.417 40.346 40.800 -0.063 0.000 0.961 127 D HN 0.427 nan 8.370 nan 0.000 0.460 128 A N 0.578 123.301 122.820 -0.162 0.000 1.969 128 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 128 A C 2.114 179.442 177.584 -0.426 0.000 1.169 128 A CA 1.537 53.467 52.037 -0.178 0.000 0.635 128 A CB -0.558 18.409 19.000 -0.056 0.000 0.810 128 A HN 0.249 nan 8.150 nan 0.000 0.445 129 Q N -0.481 118.876 119.800 -0.738 0.000 2.123 129 Q HA -0.061 4.279 4.340 -0.001 0.000 0.199 129 Q C 2.002 177.811 176.000 -0.318 0.000 0.966 129 Q CA 1.484 56.756 55.803 -0.885 0.000 0.845 129 Q CB -0.521 27.768 28.738 -0.748 0.000 0.907 129 Q HN 0.529 nan 8.270 nan 0.000 0.439 130 G N 0.309 108.973 108.800 -0.228 0.000 2.422 130 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 130 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 130 G C 1.433 176.256 174.900 -0.129 0.000 1.146 130 G CA 0.820 45.838 45.100 -0.137 0.000 0.769 130 G HN 0.491 nan 8.290 nan 0.000 0.547 131 A N 0.105 122.840 122.820 -0.142 0.000 1.930 131 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 131 A C 2.287 179.792 177.584 -0.131 0.000 1.175 131 A CA 2.083 54.027 52.037 -0.154 0.000 0.627 131 A CB -0.323 18.596 19.000 -0.136 0.000 0.815 131 A HN 0.374 nan 8.150 nan 0.000 0.443 132 M N 0.678 120.252 119.600 -0.042 0.000 2.117 132 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 132 M C 1.690 178.010 176.300 0.032 0.000 1.065 132 M CA 2.158 57.495 55.300 0.063 0.000 1.114 132 M CB -0.857 31.924 32.600 0.301 0.000 1.361 132 M HN 0.511 nan 8.290 nan 0.000 0.408 133 N N -0.058 118.650 118.700 0.013 0.000 2.120 133 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 133 N C 1.712 177.210 175.510 -0.020 0.000 1.024 133 N CA 1.768 54.828 53.050 0.016 0.000 0.852 133 N CB -0.194 38.293 38.487 0.000 0.000 1.003 133 N HN 0.461 nan 8.380 nan 0.000 0.424 134 K N -0.560 119.796 120.400 -0.074 0.000 2.097 134 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 134 K C 1.803 178.335 176.600 -0.113 0.000 1.049 134 K CA 1.160 57.385 56.287 -0.104 0.000 0.933 134 K CB -0.220 32.179 32.500 -0.168 0.000 0.717 134 K HN 0.291 nan 8.250 nan 0.000 0.442 135 A N 0.614 123.340 122.820 -0.156 0.000 1.969 135 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 135 A C 1.962 179.572 177.584 0.043 0.000 1.169 135 A CA 1.026 52.990 52.037 -0.122 0.000 0.635 135 A CB -0.354 18.563 19.000 -0.139 0.000 0.810 135 A HN 0.258 nan 8.150 nan 0.000 0.445 136 L N -1.059 120.189 121.223 0.042 0.000 2.131 136 L HA -0.092 4.247 4.340 -0.001 0.000 0.206 136 L C 2.479 179.442 176.870 0.154 0.000 1.087 136 L CA 1.014 55.923 54.840 0.115 0.000 0.767 136 L CB -0.506 41.605 42.059 0.087 0.000 0.917 136 L HN 0.425 nan 8.230 nan 0.000 0.441 137 E N 0.197 120.439 120.200 0.071 0.000 2.085 137 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 137 E C 2.076 178.700 176.600 0.041 0.000 0.994 137 E CA 1.245 57.668 56.400 0.040 0.000 0.801 137 E CB -0.140 29.565 29.700 0.008 0.000 0.743 137 E HN 0.232 nan 8.360 nan 0.000 0.453 138 L N 0.635 121.901 121.223 0.071 0.000 2.017 138 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 138 L C 2.123 179.068 176.870 0.125 0.000 1.073 138 L CA 1.625 56.528 54.840 0.106 0.000 0.745 138 L CB -0.718 41.441 42.059 0.166 0.000 0.894 138 L HN 0.090 nan 8.230 nan 0.000 0.432 139 F N 0.638 120.582 119.950 -0.011 0.000 2.095 139 F HA -0.239 4.288 4.527 0.000 0.000 0.298 139 F C 2.548 178.270 175.800 -0.131 0.000 1.104 139 F CA 1.924 59.851 58.000 -0.121 0.000 1.232 139 F CB -0.377 38.550 39.000 -0.122 0.000 0.987 139 F HN 0.051 nan 8.300 nan 0.000 0.475 140 R N 0.246 120.605 120.500 -0.235 0.000 2.092 140 R HA -0.167 4.172 4.340 -0.001 0.000 0.231 140 R C 2.358 178.482 176.300 -0.293 0.000 1.119 140 R CA 1.598 57.490 56.100 -0.347 0.000 0.970 140 R CB -0.491 29.731 30.300 -0.130 0.000 0.864 140 R HN 0.326 nan 8.270 nan 0.000 0.440 141 K N 0.919 121.222 120.400 -0.163 0.000 2.057 141 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 141 K C 1.244 177.760 176.600 -0.140 0.000 1.050 141 K CA 1.857 58.070 56.287 -0.122 0.000 0.935 141 K CB 0.071 32.539 32.500 -0.054 0.000 0.715 141 K HN -0.033 nan 8.250 nan 0.000 0.439 142 D N 0.546 120.863 120.400 -0.139 0.000 2.178 142 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 142 D C 1.780 177.952 176.300 -0.214 0.000 0.974 142 D CA 0.648 54.584 54.000 -0.105 0.000 0.841 142 D CB 0.109 40.922 40.800 0.021 0.000 0.953 142 D HN 0.199 nan 8.370 nan 0.000 0.478 143 I N 0.736 121.056 120.570 -0.417 0.000 2.406 143 I HA -0.104 4.065 4.170 -0.001 0.000 0.249 143 I C 2.288 178.107 176.117 -0.497 0.000 1.122 143 I CA 0.514 61.500 61.300 -0.523 0.000 1.431 143 I CB -0.841 36.653 38.000 -0.844 0.000 1.087 143 I HN -0.116 nan 8.210 nan 0.000 0.424 144 A N 0.927 123.492 122.820 -0.424 0.000 1.902 144 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 144 A C 2.545 180.071 177.584 -0.097 0.000 1.181 144 A CA 1.931 53.795 52.037 -0.289 0.000 0.623 144 A CB -0.674 18.214 19.000 -0.187 0.000 0.818 144 A HN 0.411 nan 8.150 nan 0.000 0.443 145 A N -0.414 122.355 122.820 -0.085 0.000 1.898 145 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 145 A C 2.009 179.605 177.584 0.020 0.000 1.181 145 A CA 2.019 54.043 52.037 -0.022 0.000 0.620 145 A CB -0.309 18.676 19.000 -0.026 0.000 0.819 145 A HN 0.365 nan 8.150 nan 0.000 0.442 146 K N -0.782 119.624 120.400 0.010 0.000 2.097 146 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 146 K C 1.671 178.384 176.600 0.187 0.000 1.050 146 K CA 1.024 57.354 56.287 0.071 0.000 0.938 146 K CB -0.823 31.707 32.500 0.051 0.000 0.718 146 K HN 0.518 nan 8.250 nan 0.000 0.442 147 Y N 1.573 121.883 120.300 0.016 0.000 2.114 147 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 147 Y C 2.328 178.270 175.900 0.070 0.000 1.165 147 Y CA 1.255 59.403 58.100 0.080 0.000 1.148 147 Y CB -0.731 37.807 38.460 0.130 0.000 0.972 147 Y HN 0.086 nan 8.280 nan 0.000 0.504 148 K N 0.385 120.905 120.400 0.200 0.000 2.063 148 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 148 K C 1.927 178.569 176.600 0.069 0.000 1.048 148 K CA 1.965 58.310 56.287 0.096 0.000 0.928 148 K CB -0.188 32.345 32.500 0.054 0.000 0.713 148 K HN 0.315 nan 8.250 nan 0.000 0.442 149 E N -0.091 120.151 120.200 0.069 0.000 2.204 149 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 149 E C 1.602 178.229 176.600 0.045 0.000 0.989 149 E CA 0.859 57.288 56.400 0.048 0.000 0.824 149 E CB 0.090 29.816 29.700 0.044 0.000 0.756 149 E HN 0.332 nan 8.360 nan 0.000 0.477 150 L N -1.277 119.983 121.223 0.063 0.000 2.529 150 L HA 0.171 4.510 4.340 -0.001 0.000 0.223 150 L C 1.305 178.192 176.870 0.028 0.000 1.113 150 L CA 0.431 55.294 54.840 0.038 0.000 0.861 150 L CB 0.413 42.492 42.059 0.032 0.000 1.012 150 L HN 0.283 nan 8.230 nan 0.000 0.461 151 G N -0.853 107.977 108.800 0.049 0.000 2.138 151 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.193 151 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.193 151 G C 0.221 175.169 174.900 0.079 0.000 0.998 151 G CA 0.240 45.366 45.100 0.042 0.000 0.668 151 G HN 0.341 nan 8.290 nan 0.000 0.516 152 Y N -0.021 120.226 120.300 -0.089 0.000 2.701 152 Y HA 0.401 4.953 4.550 0.002 0.000 0.275 152 Y C 1.250 177.102 175.900 -0.080 0.000 1.133 152 Y CA 1.243 59.259 58.100 -0.140 0.000 1.241 152 Y CB 0.389 38.666 38.460 -0.305 0.000 1.389 152 Y HN 0.355 nan 8.280 nan 0.000 0.486 153 Q N 2.394 122.219 119.800 0.041 0.000 2.394 153 Q HA -0.117 4.222 4.340 -0.001 0.000 0.369 153 Q C -0.392 175.433 176.000 -0.291 0.000 1.312 153 Q CA 0.841 56.652 55.803 0.012 0.000 1.155 153 Q CB -1.265 27.469 28.738 -0.007 0.000 1.311 153 Q HN 0.686 nan 8.270 nan 0.000 0.315 154 G N 0.000 108.522 108.800 -0.463 0.000 5.446 154 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 154 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 154 G CA 0.000 44.755 45.100 -0.575 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925